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GenAI-Based Digital Twins Aided Data Augmentation Increases Accuracy in Real-Time Cokurtosis-Based Anomaly Detection of Wearable Data

Early detection of potential infectious disease outbreaks is crucial for developing effective interventions. In this study, we introduce advanced anomaly detection methods tailored for health datasets collected from wearables, offering insights at both individual and population levels. Leveraging real-world physiological data from wearables, including heart rate and activity, we developed a framework for the early detection of infection in individuals. Despite the availability of data from recent pandemics, substantial gaps remain in data collection, hindering method development. To bridge this gap, we utilized Wasserstein Generative Adversarial Networks (WGANs) to generate realistic synthetic wearable data, augmenting our dataset for training. Subsequently, we use these augmented datasets to implement a cokurtosis-based technique for anomaly detection in multivariate time-series data. Our approach includes a comprehensive assessment of uncertainties in synthetic data compared to the actual data upon which it was modeled, as well as the uncertainty associated with fine-tuning anomaly detection thresholds in physiological measurements. Through our work, we present an enhanced method for early anomaly detection in multivariate datasets, with promising applications in healthcare and beyond. This framework could revolutionize early detection strategies and significantly impact public health response efforts in future pandemics.

Data-Driven Digital Twins↗

Sustaining the National Geothermal Data System: Considerations for a System Wide Approach and Node Maintenance, Geothermal Resources Council 37th Annual Meeting, Las Vegas, Nevada, September 29-October 2, 2013

Since the 2009 American Recovery and Reinvestment Act the U.S. Department of Energy’s Geothermal Technologies Office has funded $33.7 million for multiple data digitization and aggregation projects focused on making vast amounts of geothermal relevant data available to industry for advancing geothermal exploration. These projects are collectively part of the National Geothermal Data System (NGDS), a distributed, networked system for maintaining, sharing, and accessing data in an effort to lower the levelized cost of electricity (LCOE). Determining “who owns” and “who maintains” the NGDS and its data nodes (repositories in the distributed system) is yet to be determined. However, the invest- ment in building and populating the NGDS has been substantial, both in terms of dollars and time; it is critical that this investment be protected by ensuring sustainability of the data, the software and systems, and the accessibility of the data. Only then, will the benefits be fully realized. To keep this operational system sustainable will require four core elements: continued serving of data and applications; maintenance of system operations; a governance structure; and an effective business model. Each of these presents a number of challenges. Data being added to the NGDS are not strictly geothermal but data considered relevant to geothermal exploration and develop- ment, including vast amounts of oil and gas and groundwater wells, among other data. These are relevant to a broader base of users. By diversifying the client base to other users and other fields, the cost of maintaining core infrastructure can be spread across an array of stakeholders and clients. It is presumed that NGDS will continue to provide free and open access to its data resources. The next-phase NGDS operation should be structured to eventually pursue revenue streams to help off-set sustainability expenses as necessary and appropriate, potentially including income from: grants and contracts (agencies, foundations, pri- vate sector), membership, fees for services (consulting, training, customization, ‘app’ development), repository services (data, services, apps, models, documents, multimedia), advertisements, fees for premier services or applications, subscriptions to value added services, licenses, contributions and donations, endow- ments, and sponsorships.

15 GEOTHERMAL ENERGY↗

rcsb-api : Python Toolkit for Streamlining Access to RCSB Protein Data Bank APIs

The Protein Data Bank (PDB) was founded in 1971 as the first open-access digital data resource in biology to serve as the single global archive for three-dimensional (3D) macromolecular structure data. Current PDB holdings exceed 230,000 experimentally determined structures of proteins, nucleic acids, viruses, and macromolecular machines. The RCSB Protein Data Bank RCSB.org research-focused web portal facilitates search, analyses, and visualization of every PDB structure along with more than one million Computed Structure Models from AlphaFold DB and the ModelArchive. It is powered by a set of publicly available Application Programming Interfaces (APIs) that both support RCSB.org users and provide programmatic access to PDB data. Given the breadth and levels of granularity encompassed in this rich data collection, efficiently accessing the information programmatically may be challenging for new users. RCSB PDB has developed a Python software package, rcsb-api , that facilitates easy and efficient use of RCSB PDB APIs within a Python environment. This software tool is designed to streamline access to the extensive corpus of data housed within the PDB, enabling researchers to search, retrieve, and analyze 3D biostructure data seamlessly. Its use will accelerate research in structural biology, molecular biology and biochemistry, drug discovery, and bioinformatics by providing more efficient tools for data integration and analysis. The new toolkit is available on GitHub (github.com/rcsb/py-rcsb-api) and published to the public Python package repository (PyPI) to foster wider usage and support basic and applied research in fundamental biology, biomedicine, and the energy sciences.

FAIR principles↗

PDB Structure Data Impacted Discovery and Development of Recently FDA‐Approved Drugs

Protein Data Bank (PDB) was established in 1971 as the 1 st open access digital data resource in biology and medicine. Today, the PDB currently houses >145,000 atomic level biomolecular structures determined by crystallography, NMR spectroscopy, and 3D electron microscopy. Managed by the Worldwide Protein Data Bank partnership (wwPDB; wwpdb.org ), PDB data are used by researchers and educators to understand the role molecules play in health and disease of humans, animals, and plants, food and energy production, and other topics of concern to global prosperity and sustainability. RCSB PDB operates the US data center for the global PDB archive, and makes PDB data available at no charge to all data consumers without limitations on usage. During calendar 2017, >679 million structure data files were downloaded from the PDB by Data Consumers working worldwide. RCSB PDB served >1 million RCSB.org users worldwide with PDB data integrated with ~40 external data resources providing rich structural views of fundamental biology, biomedicine, and energy sciences, and supported >600,000 PDB101.rcsb.org educational website users around the globe. RCSB PDB examined the impact of PDB archiving and open access availability on the discovery of 210 new molecular entities (NMEs or drugs) approved by the United States (US) Food and Drug Administration (FDA) between 2010 and 2016. Biological targets for 90% of NMEs are known. Approximately 6,000 PDB structures containing one of these drug targets and/or one approved NME were identified, providing 85% coverage of known targets and 88% coverage of 2010–2016 approved NMEs. Coverage was comparable across all therapeutic areas. Most structures were both published and freely accessible from the PDB long before the NMEs were approved. Additional analyses revealed these PDB structures were cited by more than 200,000 PubMed‐indexed publications reporting pre‐competitive research on the would‐be drug targets. PDB structures and citing publications contributed substantially to understanding of the target biology, and led to biopharmaceutical company investment in successful drug discovery/development programs. Overall, access to PDB data contribute to patent applications, drug discovery and development, publication of scientific studies, innovations that can lead to new product development and company formation, and STEM education. Support or Funding Information RCSB PDB is funded by a grant (DBI‐1338415) from the National Science Foundation , the National Institutes of Health , and the US Department of Energy . This abstract is from the Experimental Biology 2019 Meeting. There is no full text article associated with this abstract published in The FASEB Journal .

Zardecki, Christine↗

Monte Carlo simulation of the data acquisition chain of scintillation detectors

The good performance of a detector can be strongly affected by the instrumentation used to acquire the data. The possibility of anticipating how the acquisition chain will affect the signal can help in finding the best solution among different set-ups. In this work we developed a Monte Carlo code that aims to simulate the effect of the various components of a digital Data Acquisition system (DAQ) applied to scintillation detectors. The components included in the model are: the scintillator, the photomultiplier tube (PMT), the signal cable and the digitizer. We benchmarked the code against real data acquired with a NE213 scintillator, comparing simulated and real signal pulses induced by gamma-ray interaction. Then we studied the dependence of the energy resolution of a pulse height spectrum (PHS) on the sampling frequency and the bit resolution of the digitizer. We found that exceeding some values of the sampling frequency and the bit resolution improves only marginally the performance of the system. The method can be applied for the study of various detector systems relevant for nuclear techniques, such as in fusion diagnostics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Digital Twins for Data Centers

Fueled by an unprecedented adoption of AI (Artificial Intelligence), data centers are becoming the largest growing consumers of energy. Digital Twins provide living digital models of physical systems that enable data-driven analysis and application of AI to better manage selective aspects of the data center and drive efficiency for sustainability. Digital twins have emerged as a way to create virtual prototypes of physical artifacts, which may be used in a variety of contexts. Physical artifacts include airplanes, factories, or even static objects, such as bridges or dams. Digital twin helps monitor changes and assist in predicting planned or unplanned behaviors of physical objects. In this paper, we discuss digital twins for data centers.

97 MATHEMATICS AND COMPUTING↗

High-Throughput Study of Diffusion and Phase Transformation Kinetics of Magnesium-Based Systems for Automotive Cast Magnesium Alloys

The objective of the proposed study is to establish a scientific foundation on kinetic modeling of diffusion, phase precipitation, and casting/solidification, in order to accelerate the design and optimization of cast magnesium (Mg) alloys for weight reduction of U.S. automotive fleet. The team has performed the following tasks: 1) study diffusion kinetics of various Mg-containing binary systems using high-throughput diffusion multiples to establish reliable diffusivity and mobility databases for the Mg-aluminum (Al)-zinc (Zn)-tin (Sn)-calcium (Ca)-strontium (Sr)-manganese (Mn) systems; 2) study the precipitation kinetics (nucleation, growth and coarsening) using both innovative dual-anneal diffusion multiples and cast model alloys to provide large amounts of kinetic data (including interfacial energy) and microstructure atlases to enable implementation of the Kampmann-Wagner numerical model to simulate phase transformation kinetics of non-spherical/non-cuboidal precipitates in Mg alloys; 3) implement a micromodel to take into account back diffusion in the solid phase in order to predict microstructure and microsegregation in multicomponent Mg alloys during dendritic solidification especially under high pressure die-casting (HPDC) conditions; and, 4) widely disseminate the data, knowledge and information using the Materials Genome Initiative infrastructure (http://www.mgidata.org) as well as publications and digital data sharing to enable researchers to identify new pathways/routes to better cast Mg alloys.

36 MATERIALS SCIENCE↗

ResOpsUS, a dataset of historical reservoir operations in the contiguous United States

Abstract There are over 52,000 dams in the contiguous US ranging from 0.5 to 243 meters high that collectively hold 600,000 million cubic meters of water. These structures have dramatically affected the river dynamics of every major watershed in the country. While there are national datasets that document dam attributes, there is no national dataset of reservoir operations. Here we present a dataset of historical reservoir inflows, outflows and changes in storage for 679 major reservoirs across the US, called ResOpsUS. All of the data are provided at a daily temporal resolution. Temporal coverage varies by reservoir depending on construction date and digital data availability. Overall, the data spans from 1930 to 2020, although the best coverage is for the most recent years, particularly 1980 to 2020. The reservoirs included in our dataset cover more than half of the total storage of large reservoirs in the US (defined as reservoirs with storage greater 0.1 km 3 ). We document the assembly process of this dataset as well as its contents. Historical operations are also compared to static reservoir attribute datasets for validation.

54 ENVIRONMENTAL SCIENCES↗

An open-source computational and data resource to analyze digital maps of immunopeptidomes

We present a novel proteomics-based workflow and an open source data and computational resource for reproducibly identifying and quantifying HLA-associated peptides at high-throughput. The provided resources support the generation of HLA allele-specific peptide assay libraries consisting of consensus fragment ion spectra and the analysis of quantitative digital maps of HLA peptidomes generated by SWATH mass spectrometry (MS). This is the first community-based study towards the development of a robust platform for the reproducible and quantitative measurement of HLA peptidomes, an essential step towards the design of efficient immunotherapies.

Environmental Molecular Sciences Laboratory↗

GRAPH — an readout ASIC for large MCP based detectors

We present a programmable 16 channel, mixed signal, low power readout ASIC, having the project historically named Gigasample Recorder of Analog waveforms from a PHotodetector (GRAPH). It is designed to read large aperture single photon imaging detectors using micro channel plates for charge multiplication, and measuring the detector's response on crossed strips anodes to extrapolate the incoming photon position. Each channel consists of a fast, low power and low noise charge sensitive amplifier, which provides a myriad of coarse and fine programmable options for gain and shaping settings. Further, the amplified signal is recorded using, to our knowledge novel, the Hybrid Universal sampLing Architecture (HULA) ADC. A kind of mixed signal double buffer memory, that enables concurrent waveform recording, and selected event digitized data extraction. The sampling frequency is freely adjustable between few kHz up to 125 MHz, while the chip's internal digital memory holds a history 2048 samples for each channel, with a digital headroom of 12 bits. An optimized region of interest sample-read algorithm allows to extract the information just around the event pulse peak, while selecting the next event, thus substantially reducing the operational dead time. The chip is designed in 130 nm TSMC CMOS technology, and its power consumption is around 47 mW per channel.

47 OTHER INSTRUMENTATION↗

Dielectric-Engineered Monolayer MoS 2 Memtransistors for Brain-Inspired Computing with High Recognition Accuracy

Two-dimensional transition metal dichalcogenides (2D-TMDs)-based memtransistors have emerged as promising candidates for neuromorphic hardware due to their exceptional ability to emulate synaptic behavior. However, many existing 2D-TMDs memtransistors rely on polycrystalline channels with grain boundaries or defects introduced through postgrowth treatments, raising concerns about material integrity and the preservation of intrinsic properties. Here, in this work, we demonstrate a monocrystalline monolayer MoS 2 memtransistor fabricated on a silicon nitride (SiN X ) substrate, achieving a large resistive switching ratio of 10 4 , a dynamic range exceeding 90, along with highly linear and symmetric weight updates, minimal cycle-to-cycle variability, and low device-to-device variability. These attributes are critical for enabling high-performance neuromorphic hardware. Based on experimental data, we further show that these artificial synapses enable a recognition accuracy of more than 97% on the MNIST handwritten digits data set. Our findings present a straightforward approach to realizing 2D-TMDs memtransistors through dielectric engineering, offering a promising platform for next-generation neuromorphic computing systems.

2D TMDs↗

Evaluation of Computed Tomography Techniques for Material Identification in Low Level and Intermediate Level Waste - 16648

Measures required to assure long term safe storage of Low-level and intermediate-level short-lived (LIL/SL) waste generated by the nuclear-power industry in France include the characterization of the waste and identification of materials within the waste. Digital Radiography (DR) techniques using x-ray at energies in the 6 MeV range have been shown to be effective for validation of the integrity of the concrete containers, and it was considered that the use of this technique together with the addition of Computed Tomography (CT) techniques could effectively identify materials within the waste. This paper describes the initial evaluation of two DR imaging techniques and two CT techniques using x-ray energy spectra up to 9 MeV to inspect a surrogate waste package, which comprised an outer concrete cylindrical container of 1400 mm diameter with 148 mm wall thickness, and an overall volume of 2 meters cubed, within which a 200 liter drum containing representative heterogeneous inactive waste, was placed in the center and the annulus between the 200 liter drum and the outer cylindrical package was filled with cement grout. The surrogate waste within the 200 liter drum comprised three separate layers of high density, medium density and low density mixed materials. The equipment used was a linear accelerator producing high energy spectra at either 6 MeV or 9 MeV and a high-precision CT manipulator with X, Y, Z and rotation motions, which were common to all techniques investigated. Two different digital detectors were used in the DR and CT performance evaluations, a Digital Detector Array (DDA) comprising a columnar Thallium-doped Cesium-Iodide scintillator screen in intimate contact with a 2 k by 2 k array of amorphous silicon detectors, 200 μm x 200 μm in area, and a Linear Diode Array (LDA) comprising a line of Cadmium-Tungstate columns, 1 cm thick and 400 μm x 400 μm in area. The work comprised evaluations of linear accelerator spectra and the attenuation effects of the waste container and contents, image acquisition performance of each detector, and CT techniques using area detector and linear detector. The results presented in this paper include mathematical evaluation of the two CT techniques, and analysis of measurement data, digital images, CT reconstruction images, and estimated material densities. The data was compared with recorded details and photographs of the actual configuration of materials within the surrogate waste. The Digital Detector Array can generate CT inspection volumes with considerable resolution and detail for the low-density and medium-density sections of the surrogate waste, however, the high-density sections were not imaged with sufficient detail and the images contained a large number of artifacts mainly due to the detectors lack of high energy photon stopping power. Materials identification with the Digital Detector Array, while possible for certain materials, for materials in the steel to plastic density range the attenuation values of the voxels in the reconstruction are too similar and difficult to resolve from the artifacts present. The Linear Diode Array can generate CT inspection volumes of regions of interest of the low-density and medium-density sections with considerable resolution and contrast, and potentially acceptable levels of resolution and contrast of the high-density section of the waste. While a few artifacts were present in the reconstructions, the majority are not due to the fundamental properties of the detector and are considered to be correctable. Materials identification with the LDA inspection data appear to be viable, with steel, copper, and higher-density metals being readily be distinguished from other materials on the basis of voxel value. Future work is needed to obtain a better definition of optimum spatial resolution and inspection speed, and to develop a system of 'calibration rods' which would consist of a series of 50 mm diameter cylinders of 7 materials; Plastic, Teflon, Concrete, Aluminum, Copper, Tungsten and Lead. The cylinders will be distributed at a certain radius in the surrogate waste and will be used as reference points in the evaluation and demonstration of the contrastive performance for the low, medium and high-density cases. The ability to identify the materials within a sealed waste container, by nondestructive examination, enables the verification of waste acceptance criteria without the need to open the waste containers. This eliminates the need for complex and expensive equipment to open and remotely handle the intermediate level waste, avoids potential hazards and risk of personnel dose uptake, and does not increase the volume of waste caused by repackaging of materials after examination and the decontamination or disposal of equipment used.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Terminator-free template-independent enzymatic DNA synthesis for digital information storage

Abstract DNA is an emerging medium for digital data and its adoption can be accelerated by synthesis processes specialized for storage applications. Here, we describe a de novo enzymatic synthesis strategy designed for data storage which harnesses the template-independent polymerase terminal deoxynucleotidyl transferase (TdT) in kinetically controlled conditions. Information is stored in transitions between non-identical nucleotides of DNA strands. To produce strands representing user-defined content, nucleotide substrates are added iteratively, yielding short homopolymeric extensions whose lengths are controlled by apyrase-mediated substrate degradation. With this scheme, we synthesize DNA strands carrying 144 bits, including addressing, and demonstrate retrieval with streaming nanopore sequencing. We further devise a digital codec to reduce requirements for synthesis accuracy and sequencing coverage, and experimentally show robust data retrieval from imperfectly synthesized strands. This work provides distributive enzymatic synthesis and information-theoretic approaches to advance digital information storage in DNA.

59 BASIC BIOLOGICAL SCIENCES↗

Utah FORGE: Wells 16A(78)-32 and 16B(78)-32 Extended Circulation Test Data - August and September 2024

The dataset includes data collected during an extended circulation test conducted at the Utah FORGE site between August 8 and September 5, 2024. It provides uncorrected, raw digital data from the test, along with calibration information and a final report detailing the test procedures and corrections. The data is bundled in a single .zip file containing both field calibration and test data. Files include manual calibration data for temperature, pressure, and flow meters, as well as uncorrected, time-stamped measurements recorded in 30-second intervals, such as wellhead pressures, flow rates, and temperatures for wells 16A(78)-32 and 16B(78)-32. Additionally, the final report offers insights into the test methodology and provides guidelines on how to apply field calibrations to correct the raw Pason data.

15 GEOTHERMAL ENERGY↗

Data for Autonomous Transportation Awareness: Data Exchange Use Cases, Standards, and Barriers

This report examines the critical data exchanges between automated vehicle (AV) service providers and the cities and municipalities they serve. It assists municipal authorities in navigating the often complex and real-time digital data exchanges needed to support AV mobility services, with emphasis in three areas: (1) critical safety data for broad-area situational awareness of hazards typically associated emergency dispatch or roadway work zones; (2) performance metrics of AV services that inform the quantity, quality, spatial extents, and impact on the roadway network; and (3) regulatory and policy information, particularly dynamic information that governs how AV services interact with the roadway network, with emphasis on curb space. The report reviews existing practices and emerging protocols and standards and identifies key gaps to address moving forward.

33 ADVANCED PROPULSION SYSTEMS↗

Document-Based Nuclear Archaeology

Deeper reductions in the nuclear arsenals will require better understanding of historic fissile material management and production. The concept of “nuclear archaeology” has been considered since the 1990s to provide the tools and methods to develop independent production estimates, primarily based on nuclear forensic techniques. Here, we propose to add a framework for reconstructing the history of a nuclear program that complements traditional nuclear archaeology techniques by examining the role of operating records to support such an effort. As a test case, we use the JEEP II reactor, a 2 MW civilian research reactor at Norway’s Institute for Energy Technology (IFE), in operation for more than fifty years, however, recently shut down permanently. We have collected, analyzed, and started to preserve the reactor’s operating records, which exist on both analog and digital media, and to simulate parts of its history using OpenMC/ONIX neutronics calculations. Here, a particular focus of this project has been on digital data curation and preservation to confirm and maintain the integrity, authenticity, and provenance of these records. In developing guidelines for best practices that conform to existing standards for long-term digital preservation and curation, we hope this project can help lay the basis for future nuclear archaeology efforts to support nuclear arms control and disarmament.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

Artificial Intelligence for Multiphysics Nuclear Design Optimization with Additive Manufacturing

The geometric flexibility of additively manufactured metals and ceramics generates a very large and open design space that requires advanced modeling and simulation tools for physics simulations and the rigorous definition of design problems. This effort deploys artificial intelligence (AI) and machine learning (ML) algorithms to understand the design space, evaluate potential designs, and more efficiently generate optimized results. The Transformational Challenge Reactor (TCR) program is leveraging advances in several scientific areas—including materials, manufacturing, sensors and control systems, data analytics, and high-fidelity modeling and simulation—to accelerate the design, manufacturing, qualification, and deployment of advanced nuclear energy systems. Through a manufacturing-informed design approach, the TCR program seeks to integrate digital data for rapid nuclear innovation; accelerate the adoption of advances in manufacturing, materials, and computational sciences for nuclear applications; and dramatically reduce deployment costs and timelines for new nuclear reactor technologies. This report documents efforts under the TCR program to leverage advanced modeling and simulation techniques driven by AI/ML algorithms on high-performance computing (HPC) systems to yield more optimized TCR core designs. A multiphysics ML surrogate model was developed to run on the HPC architectures. The surrogate model is trained on high-fidelity simulation data of coupled neutronics and thermofluidics and is used to quickly evaluate thousands of candidate core designs in parallel, which drives the evolution of the cooling channel shapes to minimize temperature peaking and material stress. Outcomes from these activities provide design information and feedback into the core design efforts.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

The Fourteenth Data Release of the Sloan Digital Sky Survey: First Spectroscopic Data from the Extended Baryon Oscillation Spectroscopic Survey and from the Second Phase of the Apache Point Observatory Galactic Evolution Experiment

The fourth generation of the Sloan Digital Sky Survey (SDSS-IV) has been in operation since July 2014. This paper describes the second data release from this phase, and the fourteenth from SDSS overall (making this, Data Release Fourteen or DR14). This release makes public data taken by SDSS-IV in its rst two years of operation (July 2014{2016). Like all previous SDSS releases, DR14 is cumulative, including the most recent reductions and calibrations of all data taken by SDSS since the rst phase began operations in 2000. New in DR14 is the rst public release of data from the extended Baryon Oscillation Sky Survey (eBOSS); the rst data from the second phase of the Apache Point Observatory (APO) Galactic Evolution Experiment (APOGEE-2), including stellar parameter estimates from an innovative data driven machine learning algorithm known as The Cannon; and almost twice as many data cubes from the Mapping Nearby Galaxies at APO (MaNGA) survey as were in the previous release (N = 2812 in total). This paper describes the location and format of the publicly available data from SDSS-IV surveys. We provide references to the important technical papers describing how these data have been taken (both targeting and observation details) and processed for scienti c use. The SDSS website (www.sdss.org) has been updated for this release, and provides links to data downloads, as well as tutorials and examples of data use. SDSS-IV is planning to continue to collect astronomical data until 2020.

79 ASTRONOMY AND ASTROPHYSICS↗